The oxDNA coarse-grained model as a tool to simulate DNA origami
Jonathan P. K. Doye, Hannah Fowler, Domen Prešern, Joakim Bohlin, Lorenzo Rovigatti, Flavio Romano, Petr Šulc, Chak Kui Wong, Ard A. Louis, John S. Schreck, Megan C. Engel, Michael Matthies, Erik Benson, Erik Poppleton, Benedict E. K. Snodin
该章节讲解利用oxDNA粗粒化模型对DNA origami进行分子动力学模拟的方法。
本章介绍如何使用oxDNA粗粒化模型开展DNA origami的分子动力学模拟。
This chapter introduces how to run molecular dynamics simulations for DNA origami using the oxDNA coarse-grained model.
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We use the oxDNA coarse-grained model to provide a detailed characterization of the fundamental structural properties of DNA origamis, focussing on archetypal 2D and 3D origamis. The model reproduces well the characteristic pattern of helix bending in a 2D origami, showing that it stems from the intrinsic tendency of anti-parallel four-way junctions to splay apart, a tendency that is enhanced both by less screened electrostatic interactions and by increased thermal motion. We also compare to the structure of a 3D origami whose structure has been determined by cryo-electron microscopy. The oxDN…
The oxDNA model of DNA has been applied widely to systems in biology, biophysics and nanotechnology. It is currently available via two independent open source packages. Here we present a set of clearly-documented exemplar simulations that simultaneously provide both an introduction to simulating the model, and a review of the model's fundamental properties. We outline how simulation results can be interpreted in terms of -- and feed into our understanding of -- less detailed models that operate at larger length scales, and provide guidance on whether simulating a system with oxDNA is worthwhil…
The flexibility and stiffness of small DNA play a fundamental role ranging from several biophysical processes to nano-technological applications. Here, we estimate the mechanical properties of short double-stranded DNA (dsDNA) having length ranging from 12 base-pairs (bps) to 56 bps, paranemic crossover (PX) DNA, and hexagonal DNA nanotubes (DNTs) using two widely used coarse-grain models $-$ Martini and oxDNA. To calculate the persistence length ($L_p$) and the stretch modulus ($γ$) of the dsDNA, we incorporate the worm-like chain and elastic rod model, while for DNT, we implement our previou…
How we simulate DNA origami
本文介绍使用oxDNA粗粒化模型模拟DNA折纸结构的方法，旨在帮助实验学家通过计算分析加速设计流程，并深入了解结构形状与功能。
During the last decade coarse-grained nucleotide models have emerged that allow us to DNA and RNA on unprecedented time and length scales. Among them is oxDNA, a coarse-grained, sequence-specific model that captures the hybridisation transition of DNA and many structural properties of single- and double-stranded DNA. oxDNA was previously only available as standalone software, but has now been implemented into the popular LAMMPS molecular dynamics code. This article describes the new implementation and analyses its parallel performance. Practical applications are presented that focus on single-…
Rheology and Programmable Gelation of DNA Origami Polymer Tadpoles
本研究设计了基于DNA折纸的复杂拓扑聚合物，研究其在高密度条件下的流变学和粘弹性质，发现不同拓扑结构的DNA纳米结构在短长度下遵循通用流变学尺度，但热退火后表现出不同的热响应行为，表明DNA折纸聚合物可通过可逆和拓扑依赖的交联工程复杂流体的热响应行为。
Molecular simulations using coarse-grained models allow the structure, dynamics and mechanics of DNA origamis to be comprehensively characterized. Here, we focus on the free-energy landscape of a jointed DNA origami that has been designed to exhibit two mechanically stable states and for which a bistable landscape has been inferred from ensembles of structures visualized by electron microscopy. Surprisingly, simulations using the oxDNA model predict that the defect-free origami has a single free-energy minimum. The expected second state is not stable because the hinge joints do not simply allo…
It is well-established that many physical properties of DNA at sufficiently long length scales can be understood by means of simple polymer models. One of the most widely used elasticity models for DNA is the twistable worm-like chain (TWLC), which describes the double helix as a continuous elastic rod with bending and torsional stiffness. An extension of the TWLC, which has recently received some attention, is the model by Marko and Siggia, who introduced an additional twist-bend coupling, expected to arise from the groove asymmetry. By performing computer simulations of two available version…
We show how coarse-grained modelling combined with umbrella sampling using distance-based order parameters can be applied to compute the free-energy landscapes associated with mechanical deformations of large DNA nanostructures. We illustrate this approach for the strong bending of DNA nanotubes and the potentially bistable landscape of twisted DNA origami sheets. The homogeneous bending of the DNA nanotubes is well described by the worm-like chain model; for more extreme bending the nanotubes reversibly buckle with the bending deformations localized at one or two "kinks". For a twisted one-la…
We introduce an extended version of oxDNA, a coarse-grained model of DNA designed to capture the thermodynamic, structural and mechanical properties of single- and double-stranded DNA. By including explicit major and minor grooves, and by slightly modifying the coaxial stacking and backbone-backbone interactions, we improve the ability of the model to treat large (kilobase-pair) structures such as DNA origami which are sensitive to these geometric features. Further, we extend the model, which was previously parameterised to just one salt concentration ([Na$^+$]=0.5M), so that it can be used fo…
Electrical conductivity of DNA has been a controversial topic since it was first proposed in 1962. Disparities in the experimental results can often be explained by differences of the ambient or experimental conditions. We report the dielectrophoretic trapping and electrical characterization of two rod-like DNA origami structures with different modifications. These were 12helix bundles, with either thiol-ends or polyA single-stranded overhangs, and 30-helix bundles, with thiol-ends and either with or without a PEG-PLL coating. The observed impedance spectra showed ohmic resistances ranging fro…
Establishing precise control over the shape and the interactions of the microscopic building blocks is essential for design of macroscopic soft materials with novel structural, optical and mechanical properties. Here, we demonstrate robust assembly of DNA origami filaments into cholesteric liquid crystals, 1D supramolecular twisted ribbons and 2D colloidal membranes. The exquisite control afforded by the DNA origami technology establishes a quantitative relationship between the microscopic filament structure and the macroscopic cholesteric pitch. Furthermore, it also enables robust assembly of…
The silicification of DNA origami structures increases their mechanical and thermal stability and provides chemical protection. So far, it is unclear how silicification affects the internal structure of the DNA origami and whether the whole DNA framework is embedded or if silica just forms an outer shell. By using in situ small-angle X-ray scattering (SAXS), we show that the net-cationic silica precursor TMAPS induces substantial condensation of the DNA origami, which is further enhanced by the addition of TEOS at early reaction times to an almost 10 % size reduction. We identify the SAXS Poro…
Biological materials are self-assembled with near-atomic precision in living cells, whereas synthetic 3D structures generally lack such precision and controllability. Recently, DNA nanotechnology, especially DNA origami technology, has been useful in the bottom-up fabrication of well-defined nanostructures ranging from tens of nanometres to sub-micrometres. In this Primer, we summarize the methodologies of DNA origami technology, including origami design, synthesis, functionalization and characterization. We highlight applications of origami structures in nanofabrication, nanophotonics and nan…
Towards full control of molecular exciton energy transfer via FRET in DNA origami assemblies
本研究通过独立控制DNA折纸结构中供体和受体染料的方向，将平均能量转移效率提高一倍，展示了DNA纳米技术在精确控制激子能量转移方面的潜力，对人工光捕获天线有重要意义。
DNA origami is a novel self-assembly technique allowing one to form various 2D shapes and position matter with nanometer accuracy. It has been used to coordinate placement of nanoscale objects, both organic and inorganic; to make molecular motors and walkers; and to create optically active nanostructures. Here we use DNA origami templates to engineer Surfaced Enhanced Raman Scattering (SERS) substrates. Specifically, gold nanoparticles were selectively attached to the corners of rectangular origami and subsequently enlarged via solution-based metal deposition. The resulting assemblies were des…
Engineering shape and interactions of nanoscopic building blocks allows for the assembly of rationally designed macroscopic three-dimensional (3D) materials with spatial accuracy inaccessible to top-down fabrication methods. Owing to its sequence-specific interaction, DNA is often used as selective binder to connect metallic nanoparticles into highly ordered lattices. Moreover, 3D crystals assembled entirely from DNA have been proposed and implemented with the declared goal to arrange guest molecules in predefined lattices. This requires design schemes that provide high rigidity and sufficient…
Nucleation is the rate-determining step in the kinetics of many self-assembly processes. However, the importance of nucleation in the kinetics of DNA-origami self-assembly, which involves both the binding of staple strands and the folding of the scaffold strand, is unclear. Here, using Monte Carlo simulations of a lattice model of DNA origami, we find that some, but not all, designs can have a nucleation barrier and that this barrier disappears at lower temperatures, rationalizing the success of isothermal assembly. We show that the height of the nucleation barrier depends primarily on the coa…
Towards New Liquid Crystal Phases of DNA mesogens
本研究通过oxDNA模拟和粗粒度建模，探究不同核苷酸序列调控下线性DNA构建体的液晶相行为，发现DNA双节棍结构可抑制IN相变，为通过序列设计调控DNA介晶相行为提供了方法。
We present a modelling framework, and basic model parameterization, for the study of DNA origami folding at the level of DNA domains. Our approach is explicitly kinetic and does not assume a specific folding pathway. The binding of each staple is associated with a free-energy change that depends on staple sequence, the possibility of coaxial stacking with neighbouring domains, and the entropic cost of constraining the scaffold by inserting staple crossovers. A rigorous thermodynamic model is difficult to implement as a result of the complex, multiply connected geometry of the scaffold: we pres…
Modular programming of interaction and geometric specificity enables assembly of complex DNA origami nanostructures
本文提出一种模块化 DNA 折纸设计方法，通过保守支架路由和大部分 staple 链、可调突出端编程亚基相互作用与结合角度，低成本高效组装具有复杂曲率的自限制纳米结构。
We demonstrate hierarchical assembly of plasmonic toroidal metamolecules, which exhibit tailored optical activity in the visible spectral range. Each metamolecule consists of four identical origami-templated helical building blocks. Such toroidal metamolecules show stronger chiroptical response than monomers and dimers of the helical building blocks. Enantiomers of the plasmonic structures yield opposite circular dichroism spectra. The experimental results agree well with the theoretical simulations. We also demonstrate that given the circular symmetry of the structures, distinct chiroptical r…
Hairygami: Analysis of DNA Nanostructures' Conformational Change Driven by Functionalizable Overhangs
本研究针对DNA origami结构成像无法捕捉完整构象、易引发客体分子虚假相互作用的问题，通过模拟与实验发现功能化单链悬突会熵驱动二维DNA origami片产生曲率，还开源了相关增强采样模拟代码。
The optimal design of DNA origami systems that assemble rapidly and robustly is hampered by the lack of a model for self-assembly that is sufficiently detailed yet computationally tractable. Here, we propose a model for DNA origami that strikes a balance between these two criteria by representing these systems on a lattice at the level of binding domains. The free energy of hybridization between individual binding domains is estimated with a nearest-neighbour model. Double helical segments are treated as rigid rods, but we allow flexibility at points where the backbone of one of the strands is…
Modular DNA origami-based electrochemical detection of DNA and proteins
研究开发了一种基于 DNA origami 的模块化电化学生物传感器，通过替换分析物结合域即可适配多种分子，利用统一的 100 纳米尺度构象变化实现核酸和蛋白质的单步定量检测，且具备优异的检测限与可再生性。
Inverse design of a pyrochlore lattice of DNA origami through model-driven experiments
本文将 SAT-assembly 算法与 DNA 粗粒化模拟结合，构建模型驱动的实验流程，成功实现两种补丁 DNA 折纸自组装形成烧绿石晶格并经 SAXS 和 SEM 验证。
We simulate the assembly of DNA copolymers from two types of short duplexes (short double strands with a single-stranded overhang at each end), as described by the oxDNA model. We find that the statistics of chain lengths can be well reproduced by a simple theory that treats the association of particles into ideal (i.e., non-interacting) clusters as a reversible chemical reaction. The reaction constants can be predicted either from Santalucia's theory or from Wertheim's thermodynamic perturbation theory of association for spherical patchy particles. Our results suggest that theories incorporat…
Self-assembly is one of the most promising strategies for making functional materials at the nanoscale, yet new design principles for making self-limiting architectures, rather than spatially unlimited periodic lattice structures, are needed. To address this challenge, we explore the trade-offs between addressable assembly and self-closing assembly of a specific class of self-limiting structures: cylindrical tubules. We make triangular subunits using DNA origami that have specific, valence-limited interactions and designed binding angles, and study their assembly into tubules that have a self-…
To simulate long time and length scale processes involving DNA it is necessary to use a coarse-grained description. Here we provide an overview of different approaches to such coarse graining, focussing on those at the nucleotide level that allow the self-assembly processes associated with DNA nanotechnology to be studied. OxDNA, our recently-developed coarse-grained DNA model, is particularly suited to this task, and has opened up this field to systematic study by simulations. We illustrate some of the range of DNA nanotechnology systems to which the model is being applied, as well as the ins…
We present a new method for calculating internal forces in DNA structures using coarse-grained models and demonstrate its utility with the oxDNA model. The instantaneous forces on individual nucleotides are explored and related to model potentials, and using our framework, internal forces are calculated for two simple DNA systems and for a recently-published nanoscopic force clamp. Our results highlight some pitfalls associated with conventional methods for estimating internal forces, which are based on elastic polymer models, and emphasise the importance of carefully considering secondary str…
Economical and versatile subunit design principles for self-assembled DNA origami structures
该研究提出一种基于模块化的50纳米DNA折纸亚基设计原理，通过在核心模块外添加可变键合和角度模块控制自组装结构的几何与相互作用，发现引入适当柔性可平衡误差容忍度与目标保真度，并可通过增加键合种类抵消柔性带来的组装误差。
Symmetry-guided inverse design of self-assembling multiscale DNA origami tilings
本文提出一种基于对称性的逆向设计算法，通过编码 DNA 折纸三角形亚基的相互作用，实现多物种自组装二维拼贴及晶格参数达 300 nm 的金纳米颗粒超晶体，并揭示更高对称性和线性原胞可提升设计经济性。
DNA origami is a modular platform for the combination of molecular and colloidal components to create optical, electronic, and biological devices. Integration of such nanoscale devices with microfabricated connectors and circuits is challenging: large numbers of freely diffusing devices must be fixed at desired locations with desired alignment. We present a DNA origami molecule whose energy landscape on lithographic binding sites has a unique maximum. This property enables device alignment within 3.2$^{\circ}$ on SiO$_2$. Orientation is absolute (all degrees of freedom are specified) and arbit…
An ideal nanofabrication method should allow the organization of nanoparticles and molecules with nanometric positional precision, stoichiometric control and well-defined orientation. The DNA origami technique has evolved into a highly versatile bottom-up nanofabrication methodology that fulfils almost all of these features. It enables the nanometric positioning of molecules and nanoparticles with stoichiometric control, and even the orientation of asymmetrical nanoparticles along predefined directions. However, orienting individual molecules has been a standing challenge, mainly due to unspec…
The emerging field of hybrid DNA - protein nanotechnology brings with it the potential for many novel materials which combine the addressability of DNA nanotechnology with versatility of protein interactions. However, the design and computational study of these hybrid structures is difficult due to the system sizes involved. To aid in the design and in silico analysis process, we introduce here a coarse-grained DNA/RNA-protein model that extends the oxDNA/oxRNA models of DNA/RNA with a coarse-grained model of proteins based on an anisotropic network model representation. Fully equipped with an…
Molecular dynamics simulations are often used to provide feedback in the design workflow of DNA nanostructures. However, even with coarse-grained models, convergence of distributions from unbiased simulation is slow, limiting applications to equilibrium structural properties. Given the increasing interest in dynamic, reconfigurable, and deformable devices, methods that enable efficient quantification of large ranges of motion, conformational transitions, and mechanical deformation are critically needed. Metadynamics is an automated biasing technique that enables the rapid acquisition of molecu…
The mechanical properties of DNA are typically described by elastic theories with purely local couplings (on-site models). We discuss and analyze coarse-grained (oxDNA) and all-atom simulations, which indicate that in DNA distal sites are coupled. Hence, off-site models provide a more realistic description of the mechanics of the double helix. We show that off-site interactions are responsible for a length scale dependence of the elasticity, and we develop an analytical framework to estimate bending and torsional persistence lengths in models including these interactions. Our simulations indic…
Coarse-grained modelling of DNA-RNA hybrids
本文提出基于oxDNA和oxRNA的粗粒化模型oxNA，用于模拟DNA-RNA杂合体，再现其物理性质并拟合热力学数据，并通过三个应用示例展示其适用性。
Inspired by recent successes using single-stranded DNA tiles to produce complex structures, we develop a two-step coarse-graining approach that uses detailed thermodynamic calculations with oxDNA, a nucleotide-based model of DNA, to parametrize a coarser kinetic model that can reach the time and length scales needed to study the assembly mechanisms of these structures. We test the model by performing a detailed study of the assembly pathways for a two-dimensional target structure made up of 334 unique strands each of which are 42 nucleotides long. Without adjustable parameters, the model repro…
DNA nanotechnology promises to provide controllable self-assembly on the nanoscale, allowing for the design of static structures, dynamic machines and computational architectures. In this article I review the state-of-the art of DNA nanotechnology, highlighting the need for a more detailed understanding of the key processes, both in terms of theoretical modelling and experimental characterisation. I then consider coarse-grained models of DNA, mesoscale descriptions that have the potential to provide great insight into the operation of DNA nanotechnology if they are well designed. In particular…
Complementary DNA strands in solution reliably hybridize to form stable duplexes. We study the kinetics of the hybridization process and the mechanisms by which two initially isolated strands come together to form a stable double helix. We adopt a multi-step computational approach. First, we perform a large number of Brownian dynamics simulations of the hybridization process using the coarse-grained oxDNA2 model. Second, we use these simulations to construct a Markov State Model of DNA dynamics that uses a state decomposition based on the inter-strand hydrogen bonding pattern. Third, we take a…
We introduce a sequence-dependent parametrization for a coarse-grained DNA model [T. E. Ouldridge, A. A. Louis, and J. P. K. Doye, J. Chem. Phys. 134, 085101 (2011)] originally designed to reproduce the properties of DNA molecules with average sequences. The new parametrization introduces sequence-dependent stacking and base-pairing interaction strengths chosen to reproduce the melting temperatures of short duplexes. By developing a histogram reweighting technique, we are able to fit our parameters to the melting temperatures of thousands of sequences. To demonstrate the flexibility of the mod…
Response to dynamic shape changes in suspensions of hard rectangles
该研究针对颗粒形状可动态改变的硬颗粒体系研究不足的问题，受DNA折纸实验启发，通过蒙特卡洛模拟分析硬正方形伸长为矩形过程的结构与动力学，发现级联方案会因有效堆积分数增加发生动力学阻滞。
We study the dynamics of DNA hairpin formation using oxDNA, a nucleotide-level coarse-grained model of DNA. In particular, we explore the effects of the loop stacking interactions and non-native base pairing on the hairpin closing times. We find a non-monotonic variation of the hairpin closing time with temperature, in agreement with the experimental work of Wallace et al. [Proc. Nat. Acad. Sci. USA 2001, 98, 5584-5589]. The hairpin closing process involves the formation of an initial nucleus of one or two bonds between the stems followed by a rapid zippering of the stem. At high temperatures,…
Assembly of Complex Colloidal Systems Using DNA
本文综述了DNA编程胶体自组装领域的最新进展，涵盖DNA包覆颗粒的有效相互作用设计、动态自组装路径、DNA origami复合亚基构建有限尺寸多组分结构，并展望了基于动力学理论实现多目标结构获取和能量耗散稳定新材料的前景。
We present a new, nucleotide-level model for RNA, oxRNA, based on the coarse-graining methodology recently developed for the oxDNA model of DNA. The model is designed to reproduce structural, mechanical and thermodynamic properties of RNA, and the coarse-graining level aims to retain the relevant physics for RNA hybridization and the structure of single- and double-stranded RNA. In order to explore its strengths and weaknesses, we test the model in a range of nanotechnological and biological settings. Applications explored include the folding thermodynamics of a pseudoknot, the formation of a …
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